Simulations performed in this study.

*The following scheme is used for naming the simulations: nXpY, where n is the number of peptides per sheet and XpY indicates the nature of mutation. X is the residue in the parent peptide GNNQQNY, p is the position of the mutated residue in the parent peptide and Y is the mutant. The suffix “*” is included to indicate that the N- and C-termini of the peptides are neutral. ¶Simulations 6N2D*/300 and 7N2S*/330 were performed with two different random numbers as seed. †Number of simulations = (no. of n values) × (Temp, 300 or 330 K) × (charged/neutral termini). For GDNQQNY and GSNQQNY peptides, one additional simulation was done.